methyl (2E,4E,6E)-2-[(E)-2-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl]-6-methyl-8-oxoocta-2,4,6-trienoate

C21H28O5 — CID 46242255

IUPACmethyl (2E,4E,6E)-2-[(E)-2-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl]-6-methyl-8-oxoocta-2,4,6-trienoate
SMILESCOC(=O)C(/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C/C=C/C(C)=C/C=O
InChIInChI=1S/C21H28O5/c1-15(10-12-22)7-6-8-16(18(24)25-5)9-11-21-19(2,3)13-17(23)14-20(21,4)26-21/h6-12,17,23H,13-14H2,1-5H3/b7-6+,11-9+,15-10+,16-8+/t17-,20+,21-/m0/s1
InChIKeyQHEIDVLSZVTLIR-CSIDHOPASA-N
MW360.45 g/mol
LogP3.05
Rot. Bonds6

About methyl (2E,4E,6E)-2-[(E)-2-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl]-6-methyl-8-oxoocta-2,4,6-trienoate

methyl (2E,4E,6E)-2-[(E)-2-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl]-6-methyl-8-oxoocta-2,4,6-trienoate (PubChem CID 46242255) has the molecular formula C21H28O5 and a molecular weight of 360.45 g/mol. Its IUPAC name is methyl (2E,4E,6E)-2-[(E)-2-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl]-6-methyl-8-oxoocta-2,4,6-trienoate.

Molecular Properties

Compound Namemethyl (2E,4E,6E)-2-[(E)-2-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl]-6-methyl-8-oxoocta-2,4,6-trienoate
PubChem CID46242255
Molecular FormulaC21H28O5
Molecular Weight360.45 g/mol
Exact Mass360.19
IUPAC Namemethyl (2E,4E,6E)-2-[(E)-2-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl]-6-methyl-8-oxoocta-2,4,6-trienoate
SMILESCOC(=O)C(/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C/C=C/C(C)=C/C=O
InChIInChI=1S/C21H28O5/c1-15(10-12-22)7-6-8-16(18(24)25-5)9-11-21-19(2,3)13-17(23)14-20(21,4)26-21/h6-12,17,23H,13-14H2,1-5H3/b7-6+,11-9+,15-10+,16-8+/t17-,20+,21-/m0/s1
InChIKeyQHEIDVLSZVTLIR-CSIDHOPASA-N
XLogP3.05
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl (2E,4E,6E)-2-[(E)-2-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl]-6-methyl-8-oxoocta-2,4,6-trienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E,6E)-2-[(E)-2-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl]-6-methyl-8-oxoocta-2,4,6-trienoate?
The IUPAC name of methyl (2E,4E,6E)-2-[(E)-2-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl]-6-methyl-8-oxoocta-2,4,6-trienoate (CID 46242255) is methyl (2E,4E,6E)-2-[(E)-2-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl]-6-methyl-8-oxoocta-2,4,6-trienoate.
What is the SMILES notation for methyl (2E,4E,6E)-2-[(E)-2-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl]-6-methyl-8-oxoocta-2,4,6-trienoate?
The canonical SMILES for methyl (2E,4E,6E)-2-[(E)-2-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl]-6-methyl-8-oxoocta-2,4,6-trienoate is COC(=O)C(/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C/C=C/C(C)=C/C=O.
What is the InChIKey of methyl (2E,4E,6E)-2-[(E)-2-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl]-6-methyl-8-oxoocta-2,4,6-trienoate?
The InChIKey is QHEIDVLSZVTLIR-CSIDHOPASA-N. The full InChI is InChI=1S/C21H28O5/c1-15(10-12-22)7-6-8-16(18(24)25-5)9-11-21-19(2,3)13-17(23)14-20(21,4)26-21/h6-12,17,23H,13-14H2,1-5H3/b7-6+,11-9+,15-10+,16-8+/t17-,20+,21-/m0/s1.
What are the key properties of methyl (2E,4E,6E)-2-[(E)-2-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl]-6-methyl-8-oxoocta-2,4,6-trienoate?
methyl (2E,4E,6E)-2-[(E)-2-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl]-6-methyl-8-oxoocta-2,4,6-trienoate has a molecular weight of 360.45 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E,6E)-2-[(E)-2-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl]-6-methyl-8-oxoocta-2,4,6-trienoate is sourced from PubChem (CID 46242255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).